About 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 134135125) has the molecular formula C21H25Cl2N5O3S
and a molecular weight of 498.44 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide |
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| PubChem CID | 134135125 |
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| Molecular Formula | C21H25Cl2N5O3S |
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| Molecular Weight | 498.44 g/mol |
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| Exact Mass | 497.11 |
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| IUPAC Name | 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide |
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| SMILES | CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C21H25Cl2N5O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-15(27)13-24)26-32(30,31)16-11-17(22)20(25)18(23)12-16/h2-3,7,11-12,14,19,26H,4-6,8-10,25H2,1H3/t19-/m1/s1 |
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| InChIKey | ZYSPBBJRIQHKDF-LJQANCHMSA-N |
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| XLogP | 3.24 |
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| TPSA | 121.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.44 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 134135125) is 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is ZYSPBBJRIQHKDF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-15(27)13-24)26-32(30,31)16-11-17(22)20(25)18(23)12-16/h2-3,7,11-12,14,19,26H,4-6,8-10,25H2,1H3/t19-/m1/s1.
What are the key properties of 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 134135125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).